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SmEr3Mg

Alexandria ALEX

Alex-ID: agm003708703 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
SmEr3Mg
Alex-ID
agm003708703
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
596.29
ų
Cell a
9.4865
Å
Cell b
8.5377
Å
Cell c
8.5377
Å
α angle
79.85
°
β angle
111.71
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr3Mg
Sm
4.00 · 20.0%
Er
12.00 · 60.0%
Mg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-79.7104
eV
Raw total energy
-79.7104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
28.2193
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC3_5491_spg15

Decomposition

SmEr8 Er2Mg SmMg

Computed at

2022-04-16 07:36:27.969670

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003708703).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003708703
data_agm003708703
_cell_length_a     9.48652
_cell_length_b     8.53765
_cell_length_c     8.53765
_cell_angle_alpha  79.85371
_cell_angle_beta   111.70534
_cell_angle_gamma  111.70534
_cell_volume       596.28574
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.85500 0.53359 0.28165 1.00000
  Sm2 Sm 0.64500 0.71835 0.46641 1.00000
  Sm3 Sm 0.14500 0.46641 0.71835 1.00000
  Sm4 Sm 0.35500 0.28165 0.53359 1.00000
  Er1 Er 0.64634 0.21888 0.97068 1.00000
  Er2 Er 0.85366 0.02932 0.78112 1.00000
  Er3 Er 0.35366 0.78112 0.02932 1.00000
  Er4 Er 0.14634 0.97068 0.21888 1.00000
  Er5 Er 0.93591 0.65429 0.90679 1.00000
  Er6 Er 0.56409 0.09321 0.34571 1.00000
  Er7 Er 0.06409 0.34571 0.09321 1.00000
  Er8 Er 0.43591 0.90679 0.65429 1.00000
  Er9 Er 0.43680 0.40232 0.15471 1.00000
  Er10 Er 0.06320 0.84529 0.59768 1.00000
  Er11 Er 0.56320 0.59768 0.84529 1.00000
  Er12 Er 0.93680 0.15471 0.40232 1.00000
  Mg1 Mg 0.25000 0.12073 0.87927 1.00000
  Mg2 Mg 0.75000 0.87927 0.12073 1.00000
  Mg3 Mg 0.25000 0.62933 0.37067 1.00000
  Mg4 Mg 0.75000 0.37067 0.62933 1.00000
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